return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H6 (Benzene) 1A1g D6H

1910171554
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H INChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N

HSEh1PBE/6-31+G**


Point group is D6h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3942 0.0000   1.3942 0.0000 0.0000
C2 1.2075 0.6971 0.0000   0.6971 1.2075 0.0000
C3 1.2075 -0.6971 0.0000   -0.6971 1.2075 0.0000
C4 0.0000 -1.3942 0.0000   -1.3942 0.0000 0.0000
C5 -1.2075 -0.6971 0.0000   -0.6971 -1.2075 0.0000
C6 -1.2075 0.6971 0.0000   0.6971 -1.2075 0.0000
H7 0.0000 2.4806 0.0000   2.4806 0.0000 0.0000
H8 2.1483 1.2403 0.0000   1.2403 2.1483 0.0000
H9 2.1483 -1.2403 0.0000   -1.2403 2.1483 0.0000
H10 0.0000 -2.4806 0.0000   -2.4806 0.0000 0.0000
H11 -2.1483 -1.2403 0.0000   -1.2403 -2.1483 0.0000
H12 -2.1483 1.2403 0.0000   1.2403 -2.1483 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3942 2.4149 2.7885 2.4149 1.3942 1.0864 2.1538 3.3994 3.8749 3.3994 2.1538
C2 1.3942 1.3942 2.4149 2.7885 2.4149 2.1538 1.0864 2.1538 3.3994 3.8749 3.3994
C3 2.4149 1.3942 1.3942 2.4149 2.7885 3.3994 2.1538 1.0864 2.1538 3.3994 3.8749
C4 2.7885 2.4149 1.3942 1.3942 2.4149 3.8749 3.3994 2.1538 1.0864 2.1538 3.3994
C5 2.4149 2.7885 2.4149 1.3942 1.3942 3.3994 3.8749 3.3994 2.1538 1.0864 2.1538
C6 1.3942 2.4149 2.7885 2.4149 1.3942 2.1538 3.3994 3.8749 3.3994 2.1538 1.0864
H7 1.0864 2.1538 3.3994 3.8749 3.3994 2.1538 2.4806 4.2966 4.9612 4.2966 2.4806
H8 2.1538 1.0864 2.1538 3.3994 3.8749 3.3994 2.4806 2.4806 4.2966 4.9612 4.2966
H9 3.3994 2.1538 1.0864 2.1538 3.3994 3.8749 4.2966 2.4806 2.4806 4.2966 4.9612
H10 3.8749 3.3994 2.1538 1.0864 2.1538 3.3994 4.9612 4.2966 2.4806 2.4806 4.2966
H11 3.3994 3.8749 3.3994 2.1538 1.0864 2.1538 4.2966 4.9612 4.2966 2.4806 2.4806
H12 2.1538 3.3994 3.8749 3.3994 2.1538 1.0864 2.4806 4.2966 4.9612 4.2966 2.4806
Maximum atom distance is 4.9612Å between atoms H7 and H10.
picture of Benzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.000 C1 C6 C5 120.000
C2 C1 C6 120.000 C2 C3 C4 120.000
C3 C4 C5 120.000 C4 C5 C6 120.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 120.000 C1 C6 H12 120.000
C2 C1 H7 120.000 C2 C3 H9 120.000
C3 C2 H8 120.000 C3 C4 H10 120.000
C4 C3 H9 120.000 C4 C5 H11 120.000
C5 C4 H10 120.000 C5 C6 H12 120.000
C6 C1 H7 120.000 C6 C5 H11 120.000

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.